(1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C37H42BrN7O4 — CID 166767059

IUPAC(1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCOC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)C1[C@@H]3C
InChIInChI=1S/C37H42BrN7O4/c1-21-11-12-30(38)41-35(21)42-36(48)29-16-37-20-49-13-9-7-5-6-8-10-25-14-26(27-17-39-24(4)40-18-27)15-28-32(23(3)46)43-44(33(25)28)19-31(47)45(29)34(37)22(37)2/h11-12,14-15,17-18,22,29,34H,5-10,13,16,19-20H2,1-4H3,(H,41,42,48)/t22-,29-,34?,37+/m0/s1
InChIKeyQOUVUZDSNYHDSI-RUYZVRNCSA-N
MW728.69 g/mol
LogP6.24
Rot. Bonds4

About (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 166767059) has the molecular formula C37H42BrN7O4 and a molecular weight of 728.69 g/mol. Its IUPAC name is (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

Molecular Properties

Compound Name(1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID166767059
Molecular FormulaC37H42BrN7O4
Molecular Weight728.69 g/mol
Exact Mass727.25
IUPAC Name(1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCOC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)C1[C@@H]3C
InChIInChI=1S/C37H42BrN7O4/c1-21-11-12-30(38)41-35(21)42-36(48)29-16-37-20-49-13-9-7-5-6-8-10-25-14-26(27-17-39-24(4)40-18-27)15-28-32(23(3)46)43-44(33(25)28)19-31(47)45(29)34(37)22(37)2/h11-12,14-15,17-18,22,29,34H,5-10,13,16,19-20H2,1-4H3,(H,41,42,48)/t22-,29-,34?,37+/m0/s1
InChIKeyQOUVUZDSNYHDSI-RUYZVRNCSA-N
XLogP6.24
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.69
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The IUPAC name of (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 166767059) is (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.
What is the SMILES notation for (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The canonical SMILES for (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCOC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)C1[C@@H]3C.
What is the InChIKey of (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The InChIKey is QOUVUZDSNYHDSI-RUYZVRNCSA-N. The full InChI is InChI=1S/C37H42BrN7O4/c1-21-11-12-30(38)41-35(21)42-36(48)29-16-37-20-49-13-9-7-5-6-8-10-25-14-26(27-17-39-24(4)40-18-27)15-28-32(23(3)46)43-44(33(25)28)19-31(47)45(29)34(37)22(37)2/h11-12,14-15,17-18,22,29,34H,5-10,13,16,19-20H2,1-4H3,(H,41,42,48)/t22-,29-,34?,37+/m0/s1.
What are the key properties of (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 728.69 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,23R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-23-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 166767059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).